indaziflam_CONF3_octanol

Title:	indaziflam_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371597
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20FN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
indaziflam_CONF3_octanol
F	3.126647	2.267857	-1.389009
N	-0.123779	-0.402037	0.930429
N	1.726806	0.310113	-0.240785
N	1.807549	-1.578369	1.184925
N	3.743131	-0.884412	0.007464
N	3.775155	-2.720261	1.370007
C	-1.351790	1.721571	1.456468
C	-1.001683	0.622407	0.429772
C	-2.719579	2.241750	0.985807
C	-2.356609	0.100640	0.023782
C	-3.338113	1.034580	0.340163
C	-0.286565	2.788213	1.610772
C	-2.676545	-1.100769	-0.579700
C	-4.662368	0.760570	0.047637
C	-4.010390	-1.392232	-0.876470
C	-4.987417	-0.451620	-0.555234
C	1.168343	-0.557920	0.615323
C	-4.373034	-2.691604	-1.534164
C	3.001659	0.087389	-0.486388
C	3.085516	-1.707053	0.844147
C	3.689050	0.999392	-1.469816
C	3.551691	0.478054	-2.882692
H	-1.502291	1.221029	2.420365
H	-0.511341	1.077711	-0.435096
H	-2.590976	3.044215	0.250127
H	-3.316784	2.653581	1.801185
H	0.654611	2.369098	1.969681
H	-0.594877	3.550715	2.328315
H	-0.086511	3.287967	0.660584
H	-0.497019	-1.049422	1.609191
H	-1.901503	-1.822911	-0.815602
H	-5.444771	1.469046	0.293391
H	-5.450320	-2.855484	-1.534355
H	-4.038242	-2.717887	-2.573477
H	-3.907914	-3.540095	-1.030138
H	4.743247	1.084480	-1.197051
H	2.503567	0.391056	-3.172013
H	4.011497	-0.506540	-2.966752
H	4.055397	1.141092	-3.586692
H	4.747720	-2.842961	1.147602
H	3.337193	-3.355178	2.014692
H	-6.025977	-0.672736	-0.773049

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.389903
N2	H30	1.009521
N2	C17	1.339093
N2	C8	1.439048
N3	C19	1.317261
N3	C17	1.341001
N4	C20	1.328868
N4	C17	1.332046
N5	C20	1.345078
N5	C19	1.318358
N6	H40	1.005188
N6	H41	1.005261
N6	C20	1.333687
C7	C8	1.544293
C7	C9	1.537191
C7	H23	1.096490
C7	C12	1.515335
C8	H24	1.093496
C8	C10	1.507612
C9	H26	1.091375
C9	C11	1.502232
C9	H25	1.096227
C10	C13	1.382003
C10	C11	1.391291
C11	C14	1.383584
C12	H27	1.091002
C12	H29	1.092077
C12	H28	1.091482
C13	H31	1.085278
C13	C15	1.397199
C14	H32	1.083738
C14	C16	1.392306
C15	C18	1.500813
C15	C16	1.393745
C16	H42	1.083948
C18	H34	1.092222
C18	H33	1.089680
C18	H35	1.091016
C19	C21	1.507112
C21	C22	1.512243
C21	H36	1.092233
C22	H37	1.090798
C22	H39	1.090392
C22	H38	1.089914

Solvation input


CPCM Dielectric	-0.02794185Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.54511862	Eh
Nuclear Repulsion	1785.41685331	Eh
Electronic Energy	-2780.96197193	Eh
One Electron Energy	-4901.87340892	Eh
Two Electron Energy	2120.91143699	Eh
Potential Energy	-1986.76464707	Eh
Kinetic Energy	991.21952845	Eh
Virial Ratio	2.00436391
Dispersion correction	-0.018396815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.51654	13.41609	-0.10044
y	-0.70043	-0.72197	-1.42239
z	-1.53806	2.09750	0.55945
μ [Debye]			3.89341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54511862	Eh
Final Single Point Energy	-995.56351544
CPCM Dielectric	-0.02794185	Eh
Nuclear Repulsion	1785.41685331	Eh
Dispersion correction	-0.018396815	Eh

Report data

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